logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


IBS-ZINC02108720

 MMsINC code: MMs01787044
Type: Ionized
Formula: C24H34NO4+
SMILES:   O1C2C(CC=3C(C2)(CCCC=3C)C)C(C[NH+](CC(O)c2ccc(O)cc2)C)C1=O
InChI:   InChI=1/C24H33NO4/c1-15-5-4-10-24(2)12-22-18(11-20(15)24)19(23(28)29-22)13-25(3)14-21(27)16-6-8-17(26)9-7-16/h6-9,18-19,21-22,26-27H,4-5,10-14H2,1-3H3/p+1/t18-,19+,21-,22-,24+/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=66.6395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.539 g/mol  logS: -3.78196  SlogP: 2.4941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184172  Sterimol/B1: 2.23353  Sterimol/B2: 4.85447  Sterimol/B3: 6.17919
  Sterimol/B4: 7.42166  Sterimol/L: 15.7273 
 
 Surface and Volume Properties
  Accessible surface: 641.469  Positive charged surface: 466.172  Negative charged surface: 175.298  Volume: 404.5
  Hydrophobic surface: 475.743  Hydrophilic surface: 165.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs01787043
IBS-ZINC02108720